Molecule card · MolClass #41123
4251097
4251097: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4251097Mitochondrial Fusion · compound_name
- MolClass ID
- 41123
- InChIKey
- GRMLMOPGEHAJKA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(c(C#N)c(C)c1Cl)S(=O)(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C12H14ClN3O3S/c1-8-10(7-14)12(15-9(2)11(8)13)20(17,18)16-3-5-19-6-4-16/h3-6H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SN2CCOCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.433
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4251097